(1-acetyloxy-3-oxopropyl) acetate

C7H10O5 — CID 88624567

IUPAC(1-acetyloxy-3-oxopropyl) acetate
SMILESCC(=O)OC(CC=O)OC(C)=O
InChIInChI=1S/C7H10O5/c1-5(9)11-7(3-4-8)12-6(2)10/h4,7H,3H2,1-2H3
InChIKeyWGXWRFIIGXWTJA-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.03
Rot. Bonds4

About (1-acetyloxy-3-oxopropyl) acetate

(1-acetyloxy-3-oxopropyl) acetate (PubChem CID 88624567) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (1-acetyloxy-3-oxopropyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3-oxopropyl) acetate
PubChem CID88624567
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(1-acetyloxy-3-oxopropyl) acetate
SMILESCC(=O)OC(CC=O)OC(C)=O
InChIInChI=1S/C7H10O5/c1-5(9)11-7(3-4-8)12-6(2)10/h4,7H,3H2,1-2H3
InChIKeyWGXWRFIIGXWTJA-UHFFFAOYSA-N
XLogP0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate
CID 10774528
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
diacetoxyethylsilane
CID 57248642
(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
CID 57293640
acetyl 3-methyl-5-oxopentanoate
CID 21187397
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
4-oxobutan-2-yl carbamate
CID 87311597
[(2R)-pent-4-en-2-yl] acetate
CID 11040717

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-oxopropyl) acetate?
The IUPAC name of (1-acetyloxy-3-oxopropyl) acetate (CID 88624567) is (1-acetyloxy-3-oxopropyl) acetate.
What is the SMILES notation for (1-acetyloxy-3-oxopropyl) acetate?
The canonical SMILES for (1-acetyloxy-3-oxopropyl) acetate is CC(=O)OC(CC=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-3-oxopropyl) acetate?
The InChIKey is WGXWRFIIGXWTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-5(9)11-7(3-4-8)12-6(2)10/h4,7H,3H2,1-2H3.
What are the key properties of (1-acetyloxy-3-oxopropyl) acetate?
(1-acetyloxy-3-oxopropyl) acetate has a molecular weight of 174.15 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-oxopropyl) acetate is sourced from PubChem (CID 88624567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).